相关论文: Revealing the Atomic Structure of Silicate Glasses…
Corrosion mechanism of minerals and glass is a critical study domain in geology and materials science, vital for comprehending material durability under various environmental conditions. Despite decades of extensive study, a core aspect of…
Multiscale experiments in heterogeneous materials and the knowledge of their physics under shock compression are limited. This study examines the multiscale shock response of particulate composites comprised of soda-lime glass particles in…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
Crystalline calcium-aluminates include the phases essential in the setting of Portland cements developed over the last century. It is only within recent decades, however, that calcium-aluminate melts and glasses have begun to attract…
A mathematical model of plastic deformation in face-centered cubic (FCC) materials based on a balance model taking into account fundamental properties of deformation defects of a crystal lattice was developed. This model is based on a…
Scanning tunnelling microscopy (STM) enables atomic-resolution imaging and atom manipulation, but its utility is often limited by tip degradation and slow serial data acquisition. Fabrication adds another layer of complexity since the tip…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters…
Experimental DSC and Avrami curves for the crystallization of metallic glasses demonstrate nucleation at grain boundaries and thus indicate their grain structure, which refutes the generally accepted idea of glass as a homogeneous frozen…
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion…
Structural defects control the kinetic, thermodynamic and mechanical properties of glasses. For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses at very low temperature. Because of their extremely low…
Fluoride glasses BaMnMF7 (M = Fe, V, assuming isomorphous replacement) have been structurally modelled. The neutron patterns were simulated by the reverse Monte Carlo (RMC) and the Rietveld for disordered materials (RDM) methods. The best…
Glassy silica is a foundational material in optics and electronics, yet accurately predicting its medium-range order (MRO) remains a major challenge for machine-learning interatomic potentials (MLIPs). While local MLIPs reproduce the…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Plastic flow in amorphous solids is known to be carried by localized shear transformations (STs) which have been proposed to preferentially initiate from some defect units in the structure, akin to dislocations and point defects in…
In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements.…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
The similarity in atomic structure between liquids and glasses has stimulated a long-standing hypothesis that the nature of glasses may be more fluid like, rather than an apparent solid. In principle, the nature of glasses can be…